(2-nitrooxyphenyl) prop-2-enoate

C9H7NO5 — CID 142166891

IUPAC(2-nitrooxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1O[N+](=O)[O-]
InChIInChI=1S/C9H7NO5/c1-2-9(11)14-7-5-3-4-6-8(7)15-10(12)13/h2-6H,1H2
InChIKeyBWFWCDOXAWGNNC-UHFFFAOYSA-N
MW209.16 g/mol
LogP1.35
Rot. Bonds4

About (2-nitrooxyphenyl) prop-2-enoate

(2-nitrooxyphenyl) prop-2-enoate (PubChem CID 142166891) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is (2-nitrooxyphenyl) prop-2-enoate.

Molecular Properties

Compound Name(2-nitrooxyphenyl) prop-2-enoate
PubChem CID142166891
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name(2-nitrooxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1O[N+](=O)[O-]
InChIInChI=1S/C9H7NO5/c1-2-9(11)14-7-5-3-4-6-8(7)15-10(12)13/h2-6H,1H2
InChIKeyBWFWCDOXAWGNNC-UHFFFAOYSA-N
XLogP1.35
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) prop-2-enoate
CID 22987486
(2-nitrooxyphenyl) benzoate
CID 151932386
[2-(4-nitrobenzoyl)phenyl] prop-2-enoate
CID 151855103
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[2-[(2-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 89405419
naphthalen-1-yl prop-2-enoate
CID 10192638
2-(2-hydroxyphenyl)phenol;[2-(2-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160674288
CID 67461549
CID 67461549
[2-nitro-4-(3-nitro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 102248279
(2-formylphenyl) nitrate;methanol
CID 175529828
benzoic acid;(2-hydroxyphenyl) prop-2-enoate
CID 174625141
3-(2-prop-2-enoyloxyphenyl)prop-2-enoic acid
CID 57198834

Frequently Asked Questions

What is the IUPAC name of (2-nitrooxyphenyl) prop-2-enoate?
The IUPAC name of (2-nitrooxyphenyl) prop-2-enoate (CID 142166891) is (2-nitrooxyphenyl) prop-2-enoate.
What is the SMILES notation for (2-nitrooxyphenyl) prop-2-enoate?
The canonical SMILES for (2-nitrooxyphenyl) prop-2-enoate is C=CC(=O)Oc1ccccc1O[N+](=O)[O-].
What is the InChIKey of (2-nitrooxyphenyl) prop-2-enoate?
The InChIKey is BWFWCDOXAWGNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c1-2-9(11)14-7-5-3-4-6-8(7)15-10(12)13/h2-6H,1H2.
What are the key properties of (2-nitrooxyphenyl) prop-2-enoate?
(2-nitrooxyphenyl) prop-2-enoate has a molecular weight of 209.16 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrooxyphenyl) prop-2-enoate is sourced from PubChem (CID 142166891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).